Re: [AMBER] About foundations of T-REMD

From: Adrian Roitberg <>
Date: Fri, 25 Oct 2013 10:39:28 -0400

I am not sure what you mean by the central limit theorem in this context...

As for ergodic hypothesis, it also depends on the problem of course.

What is guaranteed, by construction, is that IF the MD at a given
temperature is 'ok' (by whatever your definition of ok is), then T-REMD
will give you the same results, only faster.

So, if you believe your regular MDs obey the central limit theorem and
are ergodic, then your T-REMD trajectories will also be.

Makes sense ?


On 10/25/13 10:28 AM, Francesco Pietra wrote:
> Hello:
> There was recently a thread here on T-REMD, which was very much
> instructive. Reexamining the points raised, I was now wondering whether the
> "central limit theorem" and the "ergodic hypothesis" are obeyed by a
> correct T-REMD. Beg pardon if these questions have already been explicitly
> or implicitly answered, and I missed the point.
> thanks
> francesco pietra
> _______________________________________________
> AMBER mailing list

                             Dr. Adrian E. Roitberg
Colonel Allan R. and Margaret G. Crow Term Professor.
Quantum Theory Project, Department of Chemistry
University of Florida
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Received on Fri Oct 25 2013 - 08:00:03 PDT
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